6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one

C11H20N2O3S2 — CID 22985217

IUPAC6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCS2)C1=O
InChIInChI=1S/C11H20N2O3S2/c1-12-10-8-18(15,16)6-4-13(11(10)14)7-9-3-2-5-17-9/h9-10,12H,2-8H2,1H3
InChIKeyTZHIHSCMRWCYBZ-UHFFFAOYSA-N
MW292.43 g/mol
LogP-0.27
Rot. Bonds3

About 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one

6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one (PubChem CID 22985217) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one
PubChem CID22985217
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC Name6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCS2)C1=O
InChIInChI=1S/C11H20N2O3S2/c1-12-10-8-18(15,16)6-4-13(11(10)14)7-9-3-2-5-17-9/h9-10,12H,2-8H2,1H3
InChIKeyTZHIHSCMRWCYBZ-UHFFFAOYSA-N
XLogP-0.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one?
The IUPAC name of 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one (CID 22985217) is 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one?
The canonical SMILES for 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one is CNC1CS(=O)(=O)CCN(CC2CCCS2)C1=O.
What is the InChIKey of 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one?
The InChIKey is TZHIHSCMRWCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S2/c1-12-10-8-18(15,16)6-4-13(11(10)14)7-9-3-2-5-17-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one?
6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one has a molecular weight of 292.43 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 22985217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).